相关论文: Structural and collisional data for Mg III and Al …
Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation…
We report calculations of energy levels, radiative rates and electron impact excitation cross sections and rates for transitions in He-like Ga XXX, Ge XXXI, As XXXII, Se XXXIII and Br XXXIV. The {\sc grasp} (general-purpose relativistic…
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…
We report calculations of energy levels, radiative rates, oscillator strengths and line strengths for transitions among the lowest 345 levels of Ti X. These include 146 levels of the $n \le$ 3 configurations and 86 of 3s$^2 4\ell$, 3s$^2…
Energies and lifetimes are reported for the eight Br-like ions with 43 $\le$ Z $\le$ 50, namely Tc ~IX, Ru~X, Rh~XI, Pd~XII, Ag~XIII, Cd~XIV, In~XV, and Sn~XVI. Results are listed for the lowest 375 levels, which mostly belong to the…
Using first-principles calculations, we studied Mn$_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg$_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state.…
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…
X-ray diffraction multipole refinements of single-crystalline Mg$_x$Al$_{1-x}$B$_2$ and polarization-dependent near-edge x-ray absorption fine structure at the B 1$s$ edge reveal a strongly anisotropic electronic structure. Comparing the…
In a recent paper, Tayal et al. [{\em Astrophys. J. Suppl.} {\bf 2019}, {\emph 242}, 9] have reported results for energy levels, radiative rates (A-values) and effective collision strengths ($\Upsilon$) for transitions among the 198 levels…
Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
In this paper, energy levels, radiative rates and lifetimes are reported for 11 F-like ions with 12 $\le$ Z $\le$ 23. Up to 198 levels (depending on the ion) have been considered which include 113 of the 2s$^2$2p$^5$, 2s2p$^6$,…
We report 4-probe resistivity measurements of cold-rolled Ni and Fe during 100 MeV oxygen ion irradiation, at 300K. The resistivity shows increase and saturation, marked by jumps. Employing 200 MeV silver ion irradiation of Fe and Si(100)…
Energies of ns[1/2] (n= 6-9), np[j] (n = 6-8), nd[j] (n= 6-7), and 5f[j] states in neutral Au and Au-like ions with nuclear charges Z = 80 - 83 are calculated using relativistic many-body perturbation theory. Reduced matrix elements,…
We report calculations of energy levels, radiative rates, oscillator strengths and line strengths for transitions among the lowest 231 levels of Ti VII. The general-purpose relativistic atomic structure package ({\sc grasp}) and flexible…
We present a systematic study of the magnetic properties of L1$_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order…
The article presents the results of corrosion-fatigue tests of industrial Al-Mg alloys were conducted in air and in a 3% NaCl aqueous solution. Fatigue curves can be characterized using the Basquin equation and the plastic deformation model…
Emission and absorption features from C-like ions serve as temperature and density diagnostics of astrophysical plasmas. $R$-matrix electron-impact excitation data sets for C-like ions in the literature merely cover a few ions, and often…
We present electron collision strengths and their thermally averaged values for the forbidden lines of the astronomically abundant doubly-ionized oxygen ion, O^{2+}, in an intermediate coupling scheme using the Breit-Pauli relativistic…
In a recent paper, Goyal et al. [Can. J. Phys. {\bf 95} (2017) 1127] have reported results for collision strengths ($\Omega$) and effective collision strengths ($\Upsilon$) for transitions among the lowest 52 levels of F-like Br~XXVII. For…